Viniferal

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  • Identifiers

    CAS number
    180413-42-7

    Molecular formula
    C35H26O8

    SMILES
    C1=CC(=CC=C1[C@@H]2[C@H](C3=C(C=C(C=C3O2)O)[C@H]4[C@@H](OC5=C4C=C(C=C5)C=O)C6=CC=C(C=C6)O)C7=CC(=CC(=C7)O)O)O

    Safety labels

  • Odor profile

    Fragrance
    Phenolic 51.22%
    Odorless 40.91%
    Fruity 33.76%
    Spicy 27.35%
    Sweet 26.4%
    Vanilla 26.03%
    Medicinal 24.54%
    Burnt 23.88%
    Balsamic 23.71%
    Bitter 23.68%

     

    Flavor
    Bitter 97.1%
    Sweet-like 19.55%
    Cedarleaf 19.4%
    Very strong 19.05%
    Odorless 18.9%
    Indole 18.76%
    Nitrile 18.63%
    Lovage 18.49%
    Bland 18.17%
    Parsley 18.14%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    5.6

    pKa est.
    9.38 (weak base)

    Molecular weight
    574.6 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    1539°C

    Flash point

    • 281.91 ˚C est.

  • Synonyms

    • Viniferal
    • (-)-viniferal
    • 180413-42-7
    • SCHEMBL29359801
    • DTXSID80727006
    • CHEBI:169301
    • Q7932569
    • (2R,2'S,3R,3'S)-3'-(3,5-Dihydroxyphenyl)-6'-hydroxy-2,2'-bis(4-hydroxyphenyl)-2,2',3,3'-tetrahydro[3,4'-bi-1-benzofuran]-5-carbaldehyde
    • (2R,3R)-3-[(2S,3S)-3-(3,5-dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzouran-4-yl]-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzouran-5-carbaldehyde
    • 180413-42-7

  • Applications

    Viniferal (CAS 180413-42-7) is a fragrance ingredient that can serve as an odorant in perfumery; it has been evaluated for flavor-related uses in certain food formulations; it is employed in cosmetics and personal care products as a fragrance component; it provides scent in household and cleaning products; it may function as a fragrance additive in polymers and coatings; it can also act as an intermediate in chemical syntheses, depending on local regulations and formulation constraints.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 1.2
    methanol 3.1
    isopropanol 0.49
    water 0.03
    ethyl acetate 0.95
    n-propanol 1.19
    acetone 2.02
    n-butanol 0.74
    acetonitrile 0.81
    DMF 25.64
    toluene 0.13
    isobutanol 0.42
    1,4-dioxane 3.31
    methyl acetate 1.59
    THF 10.52
    2-butanone 2.49
    n-pentanol 0.42
    sec-butanol 0.54
    n-hexane 0.0
    ethylene glycol 2.53
    NMP 12.9
    cyclohexane 0.0
    DMSO 23.85
    n-butyl acetate 0.59
    n-octanol 0.49
    chloroform 1.16
    n-propyl acetate 0.64
    acetic acid 9.5
    dichloromethane 0.68
    cyclohexanone 2.43
    propylene glycol 4.75
    isopropyl acetate 0.6
    DMAc 23.69
    2-ethoxyethanol 7.7
    isopentanol 0.36
    n-heptane 0.01
    ethyl formate 1.97
    1,2-dichloroethane 0.41
    n-hexanol 0.23
    2-methoxyethanol 19.93
    isobutyl acetate 0.31
    tetrachloromethane 0.07
    n-pentyl acetate 0.97
    transcutol 18.53
    n-heptanol 0.46
    ethylbenzene 0.05
    MIBK 0.57
    2-propoxyethanol 7.96
    tert-butanol 0.29
    MTBE 0.24
    2-butoxyethanol 5.47
    propionic acid 3.26
    o-xylene 0.06
    formic acid 9.13
    diethyl ether 0.35
    m-xylene 0.07
    p-xylene 0.05
    chlorobenzene 0.18
    dimethyl carbonate 2.79
    n-octane 0.01
    formamide 10.94
    cyclopentanone 6.64
    2-pentanone 1.35
    anisole 0.57
    cyclopentyl methyl ether 0.86
    gamma-butyrolactone 9.76
    1-methoxy-2-propanol 14.67
    pyridine 3.1
    3-pentanone 0.85
    furfural 10.04
    n-dodecane 0.01
    diethylene glycol 7.65
    diisopropyl ether 0.05
    tert-amyl alcohol 0.36
    acetylacetone 3.09
    n-hexadecane 0.01
    acetophenone 0.87
    methyl propionate 2.05
    isopentyl acetate 0.48
    trichloroethylene 2.12
    n-nonanol 0.57
    cyclohexanol 0.32
    benzyl alcohol 0.92
    2-ethylhexanol 0.15
    isooctanol 0.3
    dipropyl ether 0.49
    1,2-dichlorobenzene 0.17
    ethyl lactate 2.09
    propylene carbonate 2.9
    n-methylformamide 10.68
    2-pentanol 0.29
    n-pentane 0.0
    1-propoxy-2-propanol 5.34
    1-methoxy-2-propyl acetate 3.1
    2-(2-methoxypropoxy) propanol 5.65
    mesitylene 0.03
    ε-caprolactone 3.32
    p-cymene 0.05
    epichlorohydrin 8.5
    1,1,1-trichloroethane 0.19
    2-aminoethanol 4.02
    morpholine-4-carbaldehyde 20.52
    sulfolane 17.57
    2,2,4-trimethylpentane 0.0
    2-methyltetrahydrofuran 1.32
    n-hexyl acetate 1.22
    isooctane 0.0
    2-(2-butoxyethoxy)ethanol 8.4
    sec-butyl acetate 0.34
    tert-butyl acetate 0.63
    decalin 0.0
    glycerin 16.87
    diglyme 13.41
    acrylic acid 5.73
    isopropyl myristate 0.45
    n-butyric acid 3.08
    acetyl acetate 0.9
    di(2-ethylhexyl) phthalate 0.83
    ethyl propionate 0.7
    nitromethane 15.76
    1,2-diethoxyethane 1.88
    benzonitrile 0.62
    trioctyl phosphate 0.58
    1-bromopropane 0.12
    gamma-valerolactone 28.13
    n-decanol 0.35
    triethyl phosphate 0.5
    4-methyl-2-pentanol 0.14
    propionitrile 0.78
    vinylene carbonate 3.7
    1,1,2-trichlorotrifluoroethane 20.16
    DMS 1.26
    cumene 0.03
    2-octanol 0.26
    2-hexanone 0.66
    octyl acetate 0.77
    limonene 0.06
    1,2-dimethoxyethane 7.87
    ethyl orthosilicate 0.43
    tributyl phosphate 0.61
    diacetone alcohol 2.77
    N,N-dimethylaniline 0.35
    acrylonitrile 2.2
    aniline 0.62
    1,3-propanediol 4.94
    bromobenzene 0.12
    dibromomethane 0.24
    1,1,2,2-tetrachloroethane 1.62
    2-methyl-cyclohexyl acetate 0.48
    tetrabutyl urea 1.09
    diisobutyl methanol 0.11
    2-phenylethanol 0.64
    styrene 0.06
    dioctyl adipate 1.14
    dimethyl sulfate 6.06
    ethyl butyrate 0.75
    methyl lactate 8.2
    butyl lactate 2.87
    diethyl carbonate 0.52
    propanediol butyl ether 6.84
    triethyl orthoformate 0.93
    p-tert-butyltoluene 0.05
    methyl 4-tert-butylbenzoate 2.05
    morpholine 6.35
    tert-butylamine 0.07
    n-dodecanol 0.22
    dimethoxymethane 10.15
    ethylene carbonate 2.16
    cyrene 5.77
    2-ethoxyethyl acetate 2.89
    2-ethylhexyl acetate 0.32
    1,2,4-trichlorobenzene 0.35
    4-methylpyridine 1.27
    dibutyl ether 0.45
    2,6-dimethyl-4-heptanol 0.11
    DEF 2.91
    dimethyl isosorbide 7.97
    tetrachloroethylene 0.72
    eugenol 3.01
    triacetin 3.06
    span 80 4.64
    1,4-butanediol 1.32
    1,1-dichloroethane 0.25
    2-methyl-1-pentanol 0.24
    methyl formate 7.46
    2-methyl-1-butanol 0.45
    n-decane 0.02
    butyronitrile 0.57
    3,7-dimethyl-1-octanol 0.31
    1-chlorooctane 0.1
    1-chlorotetradecane 0.03
    n-nonane 0.01
    undecane 0.01
    tert-butylcyclohexane 0.0
    cyclooctane 0.0
    cyclopentanol 0.76
    tetrahydropyran 1.01
    tert-amyl methyl ether 0.29
    2,5,8-trioxanonane 9.42
    1-hexene 0.02
    2-isopropoxyethanol 2.7
    2,2,2-trifluoroethanol 3.52
    methyl butyrate 1.11

    Scent© AI

1 4

IFRA standard 51

Recommendation
No restriction
Maximum acceptable concentrations in the finished product (%)
Category 1
Products applied to the lips
 No restriction Category 7A
Rinse-off products applied to the hair with some hand contact
 No restriction
Category 2
Products applied to the axillae
 No restriction Category 7B
Leave-on products applied to the hair with some hand contact
 No restriction
Category 3
Products applied to the face/body using fingertips
 No restriction Category 8
Products with significant anogenital exposure
 No restriction
Category 4
Products related to fine fragrance
 No restriction Category 9
Products with body and hand exposure, primarily rinse off
 No restriction
Category 5A
Body lotion products applied to the body using the hands (palms), primarily leave on
 No restriction Category 10A
Household care products with mostly hand contact
 No restriction
Category 5B
Face moisturizer products applied to the face using the hands (palms), primarily leave on
 No restriction Category 10B
Household care products with mostly hand contact, including aerosol/spray products (with potential leave-on skin contact)
 No restriction
Category 5C
Hand cream products applied to the hands using the hands (palms), primarily leave on
 No restriction Category 11A
Products with intended skin contact but minimal transfer of fragrance to skin from inert substrate without UV exposure
 No restriction
Category 5D
Baby Creams, baby Oils and baby talc
 No restriction Category 11B
Products with intended skin contact but minimal transfer of fragrance to skin from inert substrate with potential UV exposure
 No restriction
Category 6
Products with oral and lip exposure
 No restriction Category 12
Products not intended for direct skin contact, minimal or insignificant transfer to skin
 No restriction